1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one

C20H29NO4SSi — CID 15495771

IUPAC1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)C2=C3N(C(=O)OC3(C)C)C(C[Si](C)(C)C)CC2)cc1
InChIInChI=1S/C20H29NO4SSi/c1-14-7-10-16(11-8-14)26(23,24)17-12-9-15(13-27(4,5)6)21-18(17)20(2,3)25-19(21)22/h7-8,10-11,15H,9,12-13H2,1-6H3
InChIKeyVQSWGJPJEDXHLW-UHFFFAOYSA-N
MW407.61 g/mol
LogP4.71
Rot. Bonds4

About 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one

1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 15495771) has the molecular formula C20H29NO4SSi and a molecular weight of 407.61 g/mol. Its IUPAC name is 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID15495771
Molecular FormulaC20H29NO4SSi
Molecular Weight407.61 g/mol
Exact Mass407.16
IUPAC Name1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)C2=C3N(C(=O)OC3(C)C)C(C[Si](C)(C)C)CC2)cc1
InChIInChI=1S/C20H29NO4SSi/c1-14-7-10-16(11-8-14)26(23,24)17-12-9-15(13-27(4,5)6)21-18(17)20(2,3)25-19(21)22/h7-8,10-11,15H,9,12-13H2,1-6H3
InChIKeyVQSWGJPJEDXHLW-UHFFFAOYSA-N
XLogP4.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 15495771) is 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one is Cc1ccc(S(=O)(=O)C2=C3N(C(=O)OC3(C)C)C(C[Si](C)(C)C)CC2)cc1.
What is the InChIKey of 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is VQSWGJPJEDXHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4SSi/c1-14-7-10-16(11-8-14)26(23,24)17-12-9-15(13-27(4,5)6)21-18(17)20(2,3)25-19(21)22/h7-8,10-11,15H,9,12-13H2,1-6H3.
What are the key properties of 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 407.61 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-8-(4-methylphenyl)sulfonyl-5-(trimethylsilylmethyl)-6,7-dihydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 15495771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).